ergo
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#include <cmath>
#include <stdarg.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <strings.h>
#include "dft_common.h"
#include "functionals.h"
Macros | |
#define | _POSIX_SOURCE 1 |
#define | __CVERSION__ |
#define | __inline__ |
#define | COMP_DER(c, delta, eps, field, fun, ord) |
#define | T2(der, derdif, eps, label) |
Typedefs | |
typedef void(* | DaltonEnFunc) (real *res, const real *rho, const real *rho13, const real *grad) |
Functions | |
void | edrc_ (real *drc, const real *rho, const real *rho13, const real *rhogrd) |
void | evwn_ (real *vwn, const real *rho, const real *rho13, const real *rhogrd) |
void | ebck_ (real *bck, const real *rho, const real *rho13, const real *rhogrd) |
void | elyp_ (real *lyp, const real *rho, const real *rho13, const real *rhogrd) |
void | dftpot1 (SecondDrv *ds, const real *w, const real *rho, const real *grad, const int *triplet) |
void | condft_ (void) |
static __inline__ void | test_var (real comp, real refer, const char *fun, const char *drv, int *counter) |
static int | test_first (const char *fun_name, EnergyFunc func, FirstOrderFun first_func) |
static int | test_second (const char *fname, FirstOrderFun first_fun, SecondOrderFun second_fun) |
static int | test_third (const char *fname, SecondOrderFun second_fun, ThirdOrderFun third_fun) |
static int | test_fourth (const char *fname, ThirdOrderFun third_fun, FourthOrderFun fourth_fun) |
static int | test_derivatives (Functional *f, int *orders, DaltonEnFunc dal_fun) |
int | main (int argc, char *argv[]) |
Variables | |
const int | GRID_STEP = 1 |
Program for testing functional routines in the DFT module. (c) Pawel Salek, pawsa, 2001-10-15 @the ochem .kth .se
The test build can be done by: g77 -O fun-tester.c -o fun-tester -L. -ldft -lm or cc -O fun-tester.c -o fun-tester -L. -ldft -lm -lg2c
NOTES: this file is short but in a separate file to reduce the number of dependences and be able to easily compile the code for the TEST_BUILD.
#define __CVERSION__ |
#define __inline__ |
#define _POSIX_SOURCE 1 |
#define COMP_DER | ( | c, | |
delta, | |||
eps, | |||
field, | |||
fun, | |||
ord | |||
) |
#define T2 | ( | der, | |
derdif, | |||
eps, | |||
label | |||
) |
void condft_ | ( | void | ) |
void dftpot1 | ( | SecondDrv * | ds, |
const real * | w, | ||
const real * | rho, | ||
const real * | grad, | ||
const int * | triplet | ||
) |
int main | ( | int | argc, |
char * | argv[] | ||
) |
References available_functionals, Functional_::read, Functional_::report, and test_derivatives().
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References Functional_::first, Functional_::fourth, Functional_::func, Functional_::name, Functional_::second, test_first(), test_fourth(), test_second(), test_third(), and Functional_::third.
Referenced by main().
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References COMP_DER, FunThirdFuncDrv::df00001, FunFourthFuncDrv::df00001, FunThirdFuncDrv::df00002, FunFourthFuncDrv::df00002, FunThirdFuncDrv::df00003, FunFourthFuncDrv::df00003, FunThirdFuncDrv::df0001, FunFourthFuncDrv::df0001, FunThirdFuncDrv::df00011, FunFourthFuncDrv::df00011, FunThirdFuncDrv::df00012, FunFourthFuncDrv::df00012, FunThirdFuncDrv::df0002, FunFourthFuncDrv::df0002, FunThirdFuncDrv::df00021, FunFourthFuncDrv::df00021, FunThirdFuncDrv::df0003, FunFourthFuncDrv::df0003, FunThirdFuncDrv::df0010, FunFourthFuncDrv::df0010, FunThirdFuncDrv::df00101, FunFourthFuncDrv::df00101, FunThirdFuncDrv::df00102, FunFourthFuncDrv::df00102, FunThirdFuncDrv::df0011, FunFourthFuncDrv::df0011, FunThirdFuncDrv::df00111, FunFourthFuncDrv::df00111, FunThirdFuncDrv::df0012, FunFourthFuncDrv::df0012, FunThirdFuncDrv::df0020, FunFourthFuncDrv::df0020, FunThirdFuncDrv::df00201, FunFourthFuncDrv::df00201, FunThirdFuncDrv::df0021, FunFourthFuncDrv::df0021, FunThirdFuncDrv::df0030, FunFourthFuncDrv::df0030, FunThirdFuncDrv::df0100, FunFourthFuncDrv::df0100, FunThirdFuncDrv::df01001, FunFourthFuncDrv::df01001, FunThirdFuncDrv::df01002, FunFourthFuncDrv::df01002, FunThirdFuncDrv::df0101, FunFourthFuncDrv::df0101, FunThirdFuncDrv::df01011, FunFourthFuncDrv::df01011, FunThirdFuncDrv::df0102, FunFourthFuncDrv::df0102, FunThirdFuncDrv::df0110, FunFourthFuncDrv::df0110, FunThirdFuncDrv::df01101, FunFourthFuncDrv::df01101, FunThirdFuncDrv::df0111, FunFourthFuncDrv::df0111, FunThirdFuncDrv::df0120, FunFourthFuncDrv::df0120, FunThirdFuncDrv::df0200, FunFourthFuncDrv::df0200, FunThirdFuncDrv::df02001, FunFourthFuncDrv::df02001, FunThirdFuncDrv::df0201, FunFourthFuncDrv::df0201, FunThirdFuncDrv::df0210, FunFourthFuncDrv::df0210, FunThirdFuncDrv::df0300, FunFourthFuncDrv::df0300, FunThirdFuncDrv::df1000, FunFourthFuncDrv::df1000, FunThirdFuncDrv::df10001, FunFourthFuncDrv::df10001, FunThirdFuncDrv::df10002, FunFourthFuncDrv::df10002, FunThirdFuncDrv::df1001, FunFourthFuncDrv::df1001, FunThirdFuncDrv::df10011, FunFourthFuncDrv::df10011, FunThirdFuncDrv::df1002, FunFourthFuncDrv::df1002, FunThirdFuncDrv::df1010, FunFourthFuncDrv::df1010, FunThirdFuncDrv::df10101, FunFourthFuncDrv::df10101, FunThirdFuncDrv::df1011, FunFourthFuncDrv::df1011, FunThirdFuncDrv::df1020, FunFourthFuncDrv::df1020, FunThirdFuncDrv::df1100, FunFourthFuncDrv::df1100, FunThirdFuncDrv::df11001, FunFourthFuncDrv::df11001, FunThirdFuncDrv::df1101, FunFourthFuncDrv::df1101, FunThirdFuncDrv::df1110, FunFourthFuncDrv::df1110, FunThirdFuncDrv::df1200, FunFourthFuncDrv::df1200, FunThirdFuncDrv::df2000, FunFourthFuncDrv::df2000, FunThirdFuncDrv::df20001, FunFourthFuncDrv::df20001, FunThirdFuncDrv::df2001, FunFourthFuncDrv::df2001, FunThirdFuncDrv::df2010, FunFourthFuncDrv::df2010, FunThirdFuncDrv::df2100, FunFourthFuncDrv::df2100, FunThirdFuncDrv::df3000, FunFourthFuncDrv::df3000, drv3_clear(), drv4_clear(), FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, GRID_STEP, T2, and test_var().
Referenced by test_derivatives().
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References COMP_DER, FunFirstFuncDrv::df00001, FunSecondFuncDrv::df00001, FunFirstFuncDrv::df0001, FunSecondFuncDrv::df0001, FunFirstFuncDrv::df0010, FunSecondFuncDrv::df0010, FunFirstFuncDrv::df0100, FunSecondFuncDrv::df0100, FunFirstFuncDrv::df1000, FunSecondFuncDrv::df1000, drv1_clear(), drv2_clear(), FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, GRID_STEP, T2, and test_var().
Referenced by test_derivatives().
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References COMP_DER, FunSecondFuncDrv::df00001, FunThirdFuncDrv::df00001, FunSecondFuncDrv::df00002, FunThirdFuncDrv::df00002, FunSecondFuncDrv::df0001, FunThirdFuncDrv::df0001, FunSecondFuncDrv::df00011, FunThirdFuncDrv::df00011, FunSecondFuncDrv::df0002, FunThirdFuncDrv::df0002, FunSecondFuncDrv::df0010, FunThirdFuncDrv::df0010, FunSecondFuncDrv::df00101, FunThirdFuncDrv::df00101, FunSecondFuncDrv::df0011, FunThirdFuncDrv::df0011, FunSecondFuncDrv::df0020, FunThirdFuncDrv::df0020, FunSecondFuncDrv::df0100, FunThirdFuncDrv::df0100, FunSecondFuncDrv::df01001, FunThirdFuncDrv::df01001, FunSecondFuncDrv::df0101, FunThirdFuncDrv::df0101, FunSecondFuncDrv::df0110, FunThirdFuncDrv::df0110, FunSecondFuncDrv::df0200, FunThirdFuncDrv::df0200, FunSecondFuncDrv::df1000, FunThirdFuncDrv::df1000, FunSecondFuncDrv::df10001, FunThirdFuncDrv::df10001, FunSecondFuncDrv::df1001, FunThirdFuncDrv::df1001, FunSecondFuncDrv::df1010, FunThirdFuncDrv::df1010, FunSecondFuncDrv::df1100, FunThirdFuncDrv::df1100, FunSecondFuncDrv::df2000, FunThirdFuncDrv::df2000, drv2_clear(), drv3_clear(), FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, GRID_STEP, T2, and test_var().
Referenced by test_derivatives().
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References template_blas_fabs().
Referenced by test_first(), test_fourth(), test_second(), and test_third().
const int GRID_STEP = 1 |
Referenced by test_first(), test_fourth(), test_second(), and test_third().